Information card for entry 1512249

Structure parameters

• Formula: C24 H27 Cl Cu N6 O P
• Calculated formula: C24 H27 Cl Cu N6 O P
• SMILES: [Cu]1(Cl)([P](CCC#N)(CCC#N)CCC#N)[n]2cccc3c2c2[n]1cccc2cc3.O=CN(C)C
• Title of publication: Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.
• Authors of publication: Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 18
• Pages of publication: 7416 - 7430
• a: 8.343 ± 0.005 Å
• b: 15.605 ± 0.005 Å
• c: 20.06 ± 0.005 Å
• α: 90°
• β: 95.36 ± 0.005°
• γ: 90°
• Cell volume: 2600.2 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No